42X
概要
| 表記: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide |
| 組成式: | C14 H28 N3 O8 P |
| 電荷: | 0 |
| 化学式量: | 397.361 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide |
| OpenEye OEToolkits | 1.9.2 | [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(propanoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | IEZRALNUCGHOKF-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
